MMsINC Database Search


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MMsINC code: MMs03074565

Type: Neutral
Formula: C₂₂H₂₂N₄S

SMILES:

S=C(Nc1ccccc1)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C22H22N4S/c1-15-14-16(2)24-21-20(15)18-10-6-7-11-19(18)26(21)13-12-23-22(27)25-17-8-4-3-5-9-17/h3-11,14H,12-13H2,1-2H3,(H2,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.223 kcal/mol

Physical Properties
Molecular Weight: 374.512 g/mol	logS: -7.70855	SlogP: 5.05934	Reactive groups: 0

Topological Properties
Globularity: 0.0600776	Sterimol/B1: 2.77651	Sterimol/B2: 4.90287	Sterimol/B3: 5.75701
Sterimol/B4: 7.04931	Sterimol/L: 18.301

Surface and Volume Properties
Accessible surface: 661.837	Positive charged surface: 389.028	Negative charged surface: 262.544	Volume: 368.875
Hydrophobic surface: 569.155	Hydrophilic surface: 92.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.